7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine

C23H18ClNS — CID 616851

IUPAC7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3ccccc3N=C3c4ccccc4CCC32)cc1
InChIInChI=1S/C23H18ClNS/c24-17-12-9-16(10-13-17)23-19-14-11-15-5-1-2-6-18(15)22(19)25-20-7-3-4-8-21(20)26-23/h1-10,12-13,19,23H,11,14H2
InChIKeyUIHTYLURQRTVDO-UHFFFAOYSA-N
MW375.92 g/mol
LogP6.87
Rot. Bonds1

About 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine

7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine (PubChem CID 616851) has the molecular formula C23H18ClNS and a molecular weight of 375.92 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
PubChem CID616851
Molecular FormulaC23H18ClNS
Molecular Weight375.92 g/mol
Exact Mass375.08
IUPAC Name7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3ccccc3N=C3c4ccccc4CCC32)cc1
InChIInChI=1S/C23H18ClNS/c24-17-12-9-16(10-13-17)23-19-14-11-15-5-1-2-6-18(15)22(19)25-20-7-3-4-8-21(20)26-23/h1-10,12-13,19,23H,11,14H2
InChIKeyUIHTYLURQRTVDO-UHFFFAOYSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The IUPAC name of 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine (CID 616851) is 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine is Clc1ccc(C2Sc3ccccc3N=C3c4ccccc4CCC32)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
The InChIKey is UIHTYLURQRTVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNS/c24-17-12-9-16(10-13-17)23-19-14-11-15-5-1-2-6-18(15)22(19)25-20-7-3-4-8-21(20)26-23/h1-10,12-13,19,23H,11,14H2.
What are the key properties of 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine?
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine has a molecular weight of 375.92 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 616851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).